Nithya C, Sithambaresan M, Prathapan S, Kurup M R Prathapachandra
Department of Applied Chemistry, Cochin University of Science and Technology, Kochi 682 022, India.
Department of Chemistry, Faculty of Science, Eastern University, Sri Lanka, Chenkalady, Sri Lanka.
Acta Crystallogr Sect E Struct Rep Online. 2014 May 31;70(Pt 6):o722. doi: 10.1107/S1600536814011866. eCollection 2014 Jun 1.
The whole molecule of the title compound, C17H16OS2, is generated by two-fold rotational symmetry. The carbonyl C and O atoms of the cycloheptanone ring lie on the twofold rotation axis which bisects the opposite -CH2-CH2- bond of the ring. The mol-ecule exists in an E,E conformation with respect to the C=C double bond. The cyclo-hepta-none ring exhibits a twisted chair conformation and its mean plane makes a dihedral angle of 50.12 (19)° with the planes of the thio-phene rings. The two S atoms are in an anti arrangement with respect the carbonyl O atom and the dihedral angle between the two thio-phene ring planes is 69.38 (7)°. In the molecule, there are two intramolecular C-H⋯S hydrogen bond, forming S(6) ring motifs. In the crystal, inversion dimers are generated via pairs of C-H⋯O hydrogen bonds. These dimers are inter-connected by another inter-action of the same kind with a neighbouring mol-ecule, forming a mol-ecular chain along the c-axis direction.
标题化合物C17H16OS2的整个分子由二重旋转对称性产生。环庚酮环的羰基C和O原子位于二重旋转轴上，该轴平分环中相对的-CH2-CH2-键。相对于C=C双键，分子呈E,E构型。环庚酮环呈现扭曲椅式构象，其平均平面与噻吩环平面的二面角为50.12 (19)°。两个S原子相对于羰基O原子呈反式排列，两个噻吩环平面之间的二面角为69.38 (7)°。在分子中，存在两个分子内C-H⋯S氢键，形成S(6)环模式。在晶体中，通过成对的C-H⋯O氢键形成反演二聚体。这些二聚体通过与相邻分子的另一种相同类型的相互作用相互连接，沿c轴方向形成分子链。
